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72 std::vector<int> monomialIntsAdd = std::vector<int>(3, 0));
Treal template_blas_pow(Treal x, Treal y)
Treal template_blas_sqrt(Treal x)
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
#define MAX_DISTR_IN_TEMP_LIST
Definition: basisinfo.h:50
static int do_merge_sort_distrs(int n, DistributionSpecStruct *list, DistributionSpecStruct *workList)
Definition: densitymanager.cc:217
Memory allocation/deallocation routines.
#define LOG_CAT_ERROR
Definition: output.h:47
#define EXPONENT_DIFF_LIMIT
Definition: densitymanager.cc:49
ergo_real centerCoords[3]
x0, y0, z0
Definition: basisinfo.h:54
double ergo_real
Definition: realtype.h:69
ergo_real integrate_density_in_box_2(int nPrims, DistributionSpecStruct *rho, ergo_real *minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd)
Definition: densitymanager.cc:140
ergo_real integrate_density_in_box(int nPrims, DistributionSpecStruct *rho, ergo_real mid_x, ergo_real mid_y, ergo_real mid_z, ergo_real box_width)
Definition: densitymanager.cc:115
Treal template_blas_exp(Treal x)
static ergo_real compute_integral_over_box(DistributionSpecStruct *distr, ergo_real *minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd=std::vector< int >(3, 0))
Definition: densitymanager.cc:89
void * ergo_malloc(size_t noOfBytes)
Definition: memorymanag.cc:49
General functionality related to computation of integrals involving Gaussian basis functions.
Definition: basisinfo.h:112
int get_product_simple_primitives(const BasisInfoStruct &basisInfoA, int iA, const BasisInfoStruct &basisInfoB, int iB, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:268
Treal template_blas_fabs(Treal x)
int get_no_of_primitives_for_density(ergo_real cutoff, const ergo_real *dmat, const BasisInfoStruct &basisInfo)
Definition: densitymanager.cc:157
#define pi
Definition: pi.h:57
ergo_real integrate_density_in_box(int nPrims, DistributionSpecStruct *rho, ergo_real mid_x, ergo_real mid_y, ergo_real mid_z, ergo_real box_width)
Definition: densitymanager.cc:115
ergo_real integrate_density_in_box_2(int nPrims, DistributionSpecStruct *rho, ergo_real *minVect, ergo_real *maxVect, std::vector< int > monomialIntsAdd=std::vector< int >(3, 0))
Definition: densitymanager.cc:140
Treal template_blas_erf(Treal x)
int get_density(const BasisInfoStruct &basisInfo, const ergo_real *dmat, ergo_real cutoff, int maxCountRho, DistributionSpecStruct *resultRho)
Definition: densitymanager.cc:335
Functionality for working with the electron density as a function of space, for a given basis set and...
#define LOG_AREA_MAIN
Definition: output.h:57
Code for setting up basis functions starting from shells.
#define DISTR_CENTER_DIST_LIMIT
Definition: densitymanager.cc:50
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
int get_no_of_primitives_for_density(ergo_real cutoff, const ergo_real *dmat, const BasisInfoStruct &basisInfo)
Definition: densitymanager.cc:157
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
int get_density(const BasisInfoStruct &basisInfo, const ergo_real *dmat, ergo_real cutoff, int maxCountRho, DistributionSpecStruct *resultRho)
Definition: densitymanager.cc:335
void ergo_free(void *p)
Definition: memorymanag.cc:68
static ergo_real compute_1d_gaussian_integral_recursive(ergo_real a, ergo_real b, int n, ergo_real alpha)
Definition: densitymanager.cc:54
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
Functionality for writing output messages to a text file.